N,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine

C24H43N3O — CID 142864876

IUPACN,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine
SMILESC=C/C(=C\C=C1/CCCCN(CCN(C)C)CC1)OCCCN1CCCCC1
InChIInChI=1S/C24H43N3O/c1-4-24(28-22-10-18-26-15-7-5-8-16-26)13-12-23-11-6-9-17-27(19-14-23)21-20-25(2)3/h4,12-13H,1,5-11,14-22H2,2-3H3/b23-12+,24-13+
InChIKeyIILDLSMRIDAUKT-MPDMMBQKSA-N
MW389.63 g/mol
LogP4.31
Rot. Bonds10

About N,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine

N,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine (PubChem CID 142864876) has the molecular formula C24H43N3O and a molecular weight of 389.63 g/mol. Its IUPAC name is N,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine
PubChem CID142864876
Molecular FormulaC24H43N3O
Molecular Weight389.63 g/mol
Exact Mass389.34
IUPAC NameN,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine
SMILESC=C/C(=C\C=C1/CCCCN(CCN(C)C)CC1)OCCCN1CCCCC1
InChIInChI=1S/C24H43N3O/c1-4-24(28-22-10-18-26-15-7-5-8-16-26)13-12-23-11-6-9-17-27(19-14-23)21-20-25(2)3/h4,12-13H,1,5-11,14-22H2,2-3H3/b23-12+,24-13+
InChIKeyIILDLSMRIDAUKT-MPDMMBQKSA-N
XLogP4.31
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.63
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-[(3E,6Z)-6-methylocta-1,3,6-trien-3-yl]oxypropyl]piperazine
CID 143655676

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine (CID 142864876) is N,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine is C=C/C(=C\C=C1/CCCCN(CCN(C)C)CC1)OCCCN1CCCCC1.
What is the InChIKey of N,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine?
The InChIKey is IILDLSMRIDAUKT-MPDMMBQKSA-N. The full InChI is InChI=1S/C24H43N3O/c1-4-24(28-22-10-18-26-15-7-5-8-16-26)13-12-23-11-6-9-17-27(19-14-23)21-20-25(2)3/h4,12-13H,1,5-11,14-22H2,2-3H3/b23-12+,24-13+.
What are the key properties of N,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine?
N,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine has a molecular weight of 389.63 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(4E)-4-[(2E)-3-(3-piperidin-1-ylpropoxy)penta-2,4-dienylidene]azocan-1-yl]ethanamine is sourced from PubChem (CID 142864876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).